Oxidation and diffusion processes at the Mn-doped Fe(001) and Fe(110) surfaces from first-principles

被引：11
作者：
Chen, S. [2 ]
Giorgi, M. -L. [2 ]
Guillot, J. -B. [2 ]
Geneste, G. [1 ,3 ]
机构：
[1] CEA, DAM, DIF, F-91297 Arpajon, France
[2] Ecole Cent Paris, Lab Genie Proc & Mat, F-92295 Chatenay Malabry, France
[3] Ecole Cent Paris, Lab Struct Proprietes & Modelisat Solides, CNRS, UMR 8580, F-92295 Chatenay Malabry, France
来源：
APPLIED SURFACE SCIENCE | 2012年 / 258卷 / 22期
关键词：
Selective oxidation; Density functional calculations; Bcc iron surfaces; O-2; adsorption; Surface diffusion barriers; MAGNETIC-STRUCTURE; AB-INITIO; ALLOYS; STEEL;
D O I：
10.1016/j.apsusc.2012.05.060
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Using density-functional calculations, we have studied the adsorption of atomic oxygen on the Fe(0 0 1) and Fe(1 1 0) surfaces with and without Mn substitution at the top layer, as well as the diffusion mechanisms of oxygen and metal adatoms (Fe, Mn) on these two surfaces. The elementary processes studied give microscopic insight into the first stages of selective oxidation of Fe-Mn steels, a phenomenon that leads, in suitable thermodynamic conditions, to the growth of MnO particles at the iron surface. Our calculations provide significant differences between the two terminations, especially in the diffusion barriers of the different atomic chemical species involved in these complex growth processes. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：8613 / 8618
页数：6
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